5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H17FN2O4S — CID 91179078

IUPAC5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1F
InChIInChI=1S/C24H17FN2O4S/c1-30-21-12-7-15(14-20(21)25)13-19-22(28)26-24(32)27(23(19)29)16-8-10-18(11-9-16)31-17-5-3-2-4-6-17/h2-14H,1H3,(H,26,28,32)
InChIKeyIRVKRIXUUAWOLH-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.46
Rot. Bonds5

About 5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91179078) has the molecular formula C24H17FN2O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is 5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91179078
Molecular FormulaC24H17FN2O4S
Molecular Weight448.48 g/mol
Exact Mass448.09
IUPAC Name5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1F
InChIInChI=1S/C24H17FN2O4S/c1-30-21-12-7-15(14-20(21)25)13-19-22(28)26-24(32)27(23(19)29)16-8-10-18(11-9-16)31-17-5-3-2-4-6-17/h2-14H,1H3,(H,26,28,32)
InChIKeyIRVKRIXUUAWOLH-UHFFFAOYSA-N
XLogP4.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708620
5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91144259
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
5-[[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91116564
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90772523
5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90939742
5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90722164
5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91164712
5-[(4-hydroxy-2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90731281
5-[[2-(2-fluorophenoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91040630

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91179078) is 5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IRVKRIXUUAWOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4S/c1-30-21-12-7-15(14-20(21)25)13-19-22(28)26-24(32)27(23(19)29)16-8-10-18(11-9-16)31-17-5-3-2-4-6-17/h2-14H,1H3,(H,26,28,32).
What are the key properties of 5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 448.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91179078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).